N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide

C28H28FN3O2 — CID 42632936

IUPACN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide
SMILESC[C@@H](NC(=O)c1cc(C2=NOC3(CCCCC3)C2)cc(-c2ccccc2)c1)c1ccc(F)cn1
InChIInChI=1S/C28H28FN3O2/c1-19(25-11-10-24(29)18-30-25)31-27(33)23-15-21(20-8-4-2-5-9-20)14-22(16-23)26-17-28(34-32-26)12-6-3-7-13-28/h2,4-5,8-11,14-16,18-19H,3,6-7,12-13,17H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyHRTLGIWGFJBLCV-LJQANCHMSA-N
MW457.55 g/mol
LogP6.21
Rot. Bonds5

About N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide

N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide (PubChem CID 42632936) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide
PubChem CID42632936
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide
SMILESC[C@@H](NC(=O)c1cc(C2=NOC3(CCCCC3)C2)cc(-c2ccccc2)c1)c1ccc(F)cn1
InChIInChI=1S/C28H28FN3O2/c1-19(25-11-10-24(29)18-30-25)31-27(33)23-15-21(20-8-4-2-5-9-20)14-22(16-23)26-17-28(34-32-26)12-6-3-7-13-28/h2,4-5,8-11,14-16,18-19H,3,6-7,12-13,17H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyHRTLGIWGFJBLCV-LJQANCHMSA-N
XLogP6.21
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide?
The IUPAC name of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide (CID 42632936) is N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide.
What is the SMILES notation for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide?
The canonical SMILES for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide is C[C@@H](NC(=O)c1cc(C2=NOC3(CCCCC3)C2)cc(-c2ccccc2)c1)c1ccc(F)cn1.
What is the InChIKey of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide?
The InChIKey is HRTLGIWGFJBLCV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19(25-11-10-24(29)18-30-25)31-27(33)23-15-21(20-8-4-2-5-9-20)14-22(16-23)26-17-28(34-32-26)12-6-3-7-13-28/h2,4-5,8-11,14-16,18-19H,3,6-7,12-13,17H2,1H3,(H,31,33)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide?
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-5-phenylbenzamide is sourced from PubChem (CID 42632936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).